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11,24-Bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8734c976-69e4-4744-9056-997513970ba5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 11,24-bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46N8O8S4/c1-13(2)7-17-31-37-19(9-49-31)25(43)35-22-12-52-51-11-21(27(45)39-23(15(5)41)29(47)33-17)36-26(44)20-10-50-32(38-20)18(8-14(3)4)34-30(48)24(16(6)42)40-28(22)46/h9-10,13-18,21-24,41-42H,7-8,11-12H2,1-6H3,(H,33,47)(H,34,48)(H,35,43)(H,36,44)(H,39,45)(H,40,46)
InChI Key MASBANRVOBJFHH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46N8O8S4
Molecular Weight 799.00 g/mol
Exact Mass 798.23214515 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11,24-Bis(1-hydroxyethyl)-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7876 78.76%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5872 58.72%
OATP2B1 inhibitior + 0.5559 55.59%
OATP1B1 inhibitior + 0.9167 91.67%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7645 76.45%
P-glycoprotein inhibitior + 0.7336 73.36%
P-glycoprotein substrate + 0.6395 63.95%
CYP3A4 substrate + 0.5272 52.72%
CYP2C9 substrate - 0.5891 58.91%
CYP2D6 substrate - 0.8546 85.46%
CYP3A4 inhibition - 0.8724 87.24%
CYP2C9 inhibition - 0.8168 81.68%
CYP2C19 inhibition - 0.7470 74.70%
CYP2D6 inhibition - 0.8865 88.65%
CYP1A2 inhibition - 0.7695 76.95%
CYP2C8 inhibition - 0.7574 75.74%
CYP inhibitory promiscuity - 0.9596 95.96%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.6181 61.81%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.7688 76.88%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6963 69.63%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5930 59.30%
skin sensitisation - 0.8407 84.07%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6784 67.84%
Nephrotoxicity - 0.6874 68.74%
Acute Oral Toxicity (c) III 0.5809 58.09%
Estrogen receptor binding + 0.7533 75.33%
Androgen receptor binding + 0.7064 70.64%
Thyroid receptor binding + 0.5828 58.28%
Glucocorticoid receptor binding + 0.6163 61.63%
Aromatase binding + 0.6710 67.10%
PPAR gamma + 0.6956 69.56%
Honey bee toxicity - 0.8609 86.09%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8903 89.03%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 97.16% 94.75%
CHEMBL2581 P07339 Cathepsin D 97.10% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.82% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.18% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.13% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.90% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.72% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.67% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.64% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.59% 91.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.57% 96.90%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.57% 88.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.55% 98.05%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.37% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.46% 90.71%
CHEMBL4072 P07858 Cathepsin B 85.17% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.73% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 84.50% 80.71%
CHEMBL3401 O75469 Pregnane X receptor 82.34% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 82.02% 98.59%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.43% 89.34%
CHEMBL1949 P62937 Cyclophilin A 81.05% 98.57%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.85% 89.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.75% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73836400
LOTUS LTS0195722
wikiData Q105160482